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[ CAS No. 2103-99-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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2D 3D

Chemical Structure| 2103-99-3

Chemical Structure| 2103-99-3

Structure of 2103-99-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2103-99-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2103-99-3 ]

SDS Specification

Alternatived Products of [ 2103-99-3 ]

Product Citations

Product Details of [ 2103-99-3 ]

CAS No. :	2103-99-3	MDL No. :	MFCD00047058
Formula :	C₉H₇ClN₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWGWNNCHJPKZNC-UHFFFAOYSA-N
M.W :	210.68	Pubchem ID :	73241
Synonyms :

Calculated chemistry of [ 2103-99-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.96
TPSA :	67.15 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0382 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0102 mg/ml ; 0.0000486 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0177 mg/ml ; 0.0000841 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Safety of [ 2103-99-3 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2103-99-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 2103-99-3 ]

[ 2103-99-3 ] Synthesis Path-Downstream 1~2

1
[ 2103-99-3 ]
[ 526-08-9 ]
[ 97854-98-3 ]

Reference： [1]Polish Journal of Chemistry,1985,vol. 59,p. 79 - 84

2
[ 1878-91-7 ]
[ 2103-99-3 ]
2-(4-bromophenoxy)-N-(4-(4-chlorophenyl) thiazol-2-yl)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: Phenoxyacetic acids (4a-j, 2mmol) in dry DCM (20ml) was stirred at 25-30C, and then lutidine (3mmol) was added, followed by the addition of substituted amino-4-phenyl-1,3-thiazoles (2mmol). The reaction mixture was stirred at the same temperature for 30min, then cooled to 0-5C and TBTU (2mmol) was added over a period of 30min maintaining the temperature below 5C. The reaction mass was stirred overnight and monitored by TLC using chloroform: methanol (9:1) as the mobile phase. The purity of the compounds was determined using high performance liquid chromatography (HPLC) by reversed phase agilent zorbax SB-C18 column method, with methanol (50%): acetonitrile (30%): water (20%) as mobile phase. The solvent was evaporated at reduced pressure, quenched by the addition of crushed ice and the obtained solid was filtered, dried and recrystallized from ethanol to afford compounds 8a-ab in good yield [supplementary files].

Reference： [1]European Journal of Medicinal Chemistry,2018,vol. 143,p. 1826 - 1839

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction

Historical Records

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[ 2103-99-3 ]

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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P422
P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
H302	Harmful if swallowed
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H310	Fatal in contact with skin
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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